5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one

C16H14BrNO2 — CID 162363998

IUPAC5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one
SMILESCCC1(O)c2cc(Br)ccc2C(=O)N1c1ccccc1
InChIInChI=1S/C16H14BrNO2/c1-2-16(20)14-10-11(17)8-9-13(14)15(19)18(16)12-6-4-3-5-7-12/h3-10,20H,2H2,1H3
InChIKeyQIRVFMQUUVFGHH-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.66
Rot. Bonds2

About 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one

5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one (PubChem CID 162363998) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one.

Molecular Properties

Compound Name5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one
PubChem CID162363998
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one
SMILESCCC1(O)c2cc(Br)ccc2C(=O)N1c1ccccc1
InChIInChI=1S/C16H14BrNO2/c1-2-16(20)14-10-11(17)8-9-13(14)15(19)18(16)12-6-4-3-5-7-12/h3-10,20H,2H2,1H3
InChIKeyQIRVFMQUUVFGHH-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one?
The IUPAC name of 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one (CID 162363998) is 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one.
What is the SMILES notation for 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one?
The canonical SMILES for 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one is CCC1(O)c2cc(Br)ccc2C(=O)N1c1ccccc1.
What is the InChIKey of 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one?
The InChIKey is QIRVFMQUUVFGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-2-16(20)14-10-11(17)8-9-13(14)15(19)18(16)12-6-4-3-5-7-12/h3-10,20H,2H2,1H3.
What are the key properties of 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one?
5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one has a molecular weight of 332.20 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethyl-3-hydroxy-2-phenylisoindol-1-one is sourced from PubChem (CID 162363998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).